N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H29N5O2 — CID 46348288

About N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348288) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348288
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: COc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H29N5O2/c1-21-11-13-23(14-12-21)29-28-10-7-19-34(28)30-27(22(2)33-36(30)25-8-5-4-6-9-25)20-35(29)31(37)32-24-15-17-26(38-3)18-16-24/h4-19,29H,20H2,1-3H3,(H,32,37)
• InChIKey: BZEKERNMZFUEED-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348288) is N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(C)cc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is BZEKERNMZFUEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-21-11-13-23(14-12-21)29-28-10-7-19-34(28)30-27(22(2)33-36(30)25-8-5-4-6-9-25)20-35(29)31(37)32-24-15-17-26(38-3)18-16-24/h4-19,29H,20H2,1-3H3,(H,32,37).

What are the key properties of N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).